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<div class="title">src/Molecule/msSymmetricRigidRotor.h</div>  </div>
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<div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">/*</span>
<a name="l00002"></a>00002 <span class="comment">    &lt;one line to give the library&#39;s name and an idea of what it does.&gt;</span>
<a name="l00003"></a>00003 <span class="comment">    Copyright (C) 2013  Guillaume &lt;email&gt;</span>
<a name="l00004"></a>00004 <span class="comment"></span>
<a name="l00005"></a>00005 <span class="comment">    This library is free software; you can redistribute it and/or</span>
<a name="l00006"></a>00006 <span class="comment">    modify it under the terms of the GNU Lesser General Public</span>
<a name="l00007"></a>00007 <span class="comment">    License as published by the Free Software Foundation; either</span>
<a name="l00008"></a>00008 <span class="comment">    version 2.1 of the License, or (at your option) any later version.</span>
<a name="l00009"></a>00009 <span class="comment"></span>
<a name="l00010"></a>00010 <span class="comment">    This library is distributed in the hope that it will be useful,</span>
<a name="l00011"></a>00011 <span class="comment">    but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00012"></a>00012 <span class="comment">    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU</span>
<a name="l00013"></a>00013 <span class="comment">    Lesser General Public License for more details.</span>
<a name="l00014"></a>00014 <span class="comment"></span>
<a name="l00015"></a>00015 <span class="comment">    You should have received a copy of the GNU Lesser General Public</span>
<a name="l00016"></a>00016 <span class="comment">    License along with this library; if not, write to the Free Software</span>
<a name="l00017"></a>00017 <span class="comment">    Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA</span>
<a name="l00018"></a>00018 <span class="comment">*/</span>
<a name="l00019"></a>00019 
<a name="l00020"></a>00020 
<a name="l00021"></a>00021 <span class="preprocessor">#ifndef MSSYMMETRICRIGIDROTOR_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span><span class="preprocessor">#define MSSYMMETRICRIGIDROTOR_H</span>
<a name="l00023"></a>00023 <span class="preprocessor"></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include &lt;msRigidRotor.h&gt;</span>
<a name="l00025"></a>00025 
<a name="l00026"></a>00026 <span class="keyword">namespace </span>atomism
<a name="l00027"></a>00027 {
<a name="l00028"></a>00028 
<a name="l00043"></a><a class="code" href="classatomism_1_1ms_symmetric_rigid_rotor.html">00043</a> <span class="keyword">class </span><a class="code" href="classatomism_1_1ms_symmetric_rigid_rotor.html" title="Symmetric rigid rotor model used for system having two moments of inertia equal.">msSymmetricRigidRotor</a> : <span class="keyword">public</span> <a class="code" href="classatomism_1_1ms_rigid_rotor.html" title="Rigid rotor model for overall rotation.">msRigidRotor</a> 
<a name="l00044"></a>00044 {     
<a name="l00045"></a>00045 
<a name="l00046"></a>00046 <span class="keyword">class </span>msSymmetricRigidRotorParams : <span class="keyword">public</span> <a class="code" href="classatomism_1_1ms_rigid_rotor_1_1ms_rigid_rotor_params.html">msRigidRotorParams</a>
<a name="l00047"></a>00047 {
<a name="l00048"></a>00048  <span class="keyword">static</span> <a class="code" href="structatomism_1_1ms_registrar.html">msRegistrar</a> Registrar;
<a name="l00049"></a>00049  <span class="keyword">static</span> <a class="code" href="classatomism_1_1ms_tree_mapper.html" title="All objects derived from this class are mapped to tree database.">msTreeMapper</a>* createInstance() { <span class="keywordflow">return</span> <span class="keyword">new</span> msSymmetricRigidRotorParams; }
<a name="l00050"></a>00050          
<a name="l00051"></a>00051  <span class="keyword">public</span>:
<a name="l00052"></a>00052 
<a name="l00053"></a>00053       <span class="keywordtype">void</span> initialize() { msRigidRotorParams::initialize(); 
<a name="l00054"></a>00054                           } 
<a name="l00055"></a>00055 
<a name="l00056"></a>00056       <span class="keyword">static</span> boost::shared_ptr&lt;msSymmetricRigidRotorParams&gt; New()
<a name="l00057"></a>00057           { boost::shared_ptr&lt;msSymmetricRigidRotorParams&gt; T( <span class="keyword">new</span> msSymmetricRigidRotorParams );
<a name="l00058"></a>00058             T-&gt;initialize(); T-&gt;update(); <span class="keywordflow">return</span> T;
<a name="l00059"></a>00059             }
<a name="l00060"></a>00060 
<a name="l00061"></a>00061       msSymmetricRigidRotorParams() : <a class="code" href="classatomism_1_1ms_rigid_rotor_1_1ms_rigid_rotor_params.html">msRigidRotorParams</a>() {}
<a name="l00062"></a>00062 };
<a name="l00063"></a>00063   
<a name="l00064"></a>00064 
<a name="l00065"></a>00065 <span class="keyword">private</span>:
<a name="l00067"></a>00067 
<a name="l00068"></a>00068       <span class="keyword">static</span> <a class="code" href="structatomism_1_1ms_registrar.html">msRegistrar</a> Registrar;
<a name="l00069"></a>00069       <span class="keyword">static</span> <span class="keywordtype">bool</span>        isSymmetricRigidRotorRegisteredInPython;
<a name="l00070"></a>00070       <span class="keyword">static</span> <a class="code" href="classatomism_1_1ms_register.html" title="All objects derived from this class are registered in a static array and the function registryInPytho...">msRegister</a>* createInstance() { <span class="keywordflow">return</span> <span class="keyword">new</span> <a class="code" href="classatomism_1_1ms_symmetric_rigid_rotor.html" title="Symmetric rigid rotor model used for system having two moments of inertia equal.">msSymmetricRigidRotor</a>; }
<a name="l00072"></a>00072 
<a name="l00073"></a>00073 <span class="keyword">protected</span>:
<a name="l00074"></a>00074 
<a name="l00075"></a>00075       <span class="keywordtype">void</span> <a class="code" href="classatomism_1_1ms_symmetric_rigid_rotor.html#a09992a001d33da9e77ba073588557ad3" title="register the class and its functions in Lua">registryInPython</a>();
<a name="l00076"></a>00076 
<a name="l00077"></a>00077 <span class="keyword">public</span>:
<a name="l00078"></a>00078       
<a name="l00079"></a>00079       <span class="keywordtype">void</span> initialize(){ msRigidRotor::initialize();
<a name="l00080"></a>00080                          declareAttribute( Is,<span class="stringliteral">&quot;Is&quot;</span>);
<a name="l00081"></a>00081                          declareAttribute( Id,<span class="stringliteral">&quot;Id&quot;</span>);
<a name="l00082"></a>00082                          }
<a name="l00083"></a>00083 
<a name="l00084"></a>00084       <span class="keywordtype">void</span> update(){ msRigidRotor::update();
<a name="l00085"></a>00085                      <span class="keywordflow">if</span>(I1/I2&gt;0.9){Id=(I1+I2)/2.;Is=I3;
<a name="l00086"></a>00086                                        }
<a name="l00087"></a>00087                      <span class="keywordflow">else</span> 
<a name="l00088"></a>00088                      <span class="keywordflow">if</span>(I3/I2&gt;0.9){Id=(I3+I2)/2.;Is=I1;
<a name="l00089"></a>00089                                    }
<a name="l00090"></a>00090                      <span class="keywordflow">else</span>
<a name="l00091"></a>00091                          {BOOST_THROW_EXCEPTION(<a class="code" href="structatomism_1_1ms_error.html">msError</a>(<span class="stringliteral">&quot;symetric rotor doesn&#39;t have two equal moment of inertia (at 10% )&quot;</span>,
<a name="l00092"></a>00092                                                         <span class="stringliteral">&quot;msSymmetricRigRotor:initialize()&quot;</span>,
<a name="l00093"></a>00093                                                           <a class="code" href="classatomism_1_1ms_tree_mapper.html#a1c7c7c6c16d90952ff2dca06ceff52fa" title="return Affiliation+Id">getFullId</a>())
<a name="l00094"></a>00094                                                 );
<a name="l00095"></a>00095                           } 
<a name="l00096"></a>00096                      }
<a name="l00097"></a>00097 
<a name="l00098"></a>00098       <span class="keyword">static</span> boost::shared_ptr&lt;msSymmetricRigidRotor&gt; New( boost::shared_ptr&lt;msUnitsManager&gt; units ) {
<a name="l00099"></a>00099 
<a name="l00100"></a>00100                boost::shared_ptr&lt;msSymmetricRigidRotor&gt; T( <span class="keyword">new</span> <a class="code" href="classatomism_1_1ms_symmetric_rigid_rotor.html" title="Symmetric rigid rotor model used for system having two moments of inertia equal.">msSymmetricRigidRotor</a> );
<a name="l00101"></a>00101                T-&gt;initialize(); T-&gt;setUnits(units);
<a name="l00102"></a>00102                T-&gt;setParameters( msSymmetricRigidRotorParams::New() );
<a name="l00103"></a>00103                T-&gt;msPhysicalInterface::getParameters()-&gt;setAffiliation( T-&gt;mySharedPtr()); 
<a name="l00104"></a>00104                T-&gt;update();
<a name="l00105"></a>00105                <span class="keywordflow">return</span> T;
<a name="l00106"></a>00106                }
<a name="l00107"></a>00107 
<a name="l00108"></a>00108       <span class="keyword">virtual</span> boost::shared_ptr&lt;msTreeMapper&gt; clone() { 
<a name="l00109"></a>00109             boost::shared_ptr&lt;msSymmetricRigidRotor&gt; clone = New(getUnits()); 
<a name="l00110"></a>00110             clone-&gt;msTreeMapper::operator=(*this);                                            
<a name="l00111"></a>00111             <span class="keywordflow">return</span> clone;
<a name="l00112"></a>00112             } 
<a name="l00113"></a>00113             
<a name="l00114"></a>00114       <a class="code" href="classatomism_1_1ms_symmetric_rigid_rotor.html" title="Symmetric rigid rotor model used for system having two moments of inertia equal.">msSymmetricRigidRotor</a>() : <a class="code" href="classatomism_1_1ms_rigid_rotor.html" title="Rigid rotor model for overall rotation.">msRigidRotor</a>() { <a class="code" href="classatomism_1_1ms_tree_mapper.html#ae8b801ccf512e98647e35060f9d6afc9" title="Attributs of the variable: name, type, id.">constructVar</a>(<span class="stringliteral">&quot;msSymmetricRigidRotor&quot;</span>,<span class="stringliteral">&quot;SymmetricRigidRotor&quot;</span>,<span class="stringliteral">&quot;symmetric rigid rotor&quot;</span>);
<a name="l00115"></a>00115                                                 };
<a name="l00116"></a>00116       
<a name="l00117"></a>00117       <span class="keywordtype">void</span> computeEigenValues();
<a name="l00118"></a>00118            
<a name="l00119"></a>00119       <span class="keywordtype">double</span> E(<span class="keywordtype">int</span> j,<span class="keywordtype">int</span> k);
<a name="l00120"></a>00120       
<a name="l00121"></a><a class="code" href="classatomism_1_1ms_symmetric_rigid_rotor.html#a6c06158844eb226ecaa1c35111eae77c">00121</a>       <span class="keywordtype">double</span> <a class="code" href="classatomism_1_1ms_symmetric_rigid_rotor.html#a6c06158844eb226ecaa1c35111eae77c" title="Partition function.">Q</a>(<span class="keywordtype">double</span> T) { LOGGER_ENTER_FUNCTION(<span class="stringliteral">&quot;double msSymmetricRigidRotor::Q(double T)&quot;</span>,<a class="code" href="classatomism_1_1ms_tree_mapper.html#a1c7c7c6c16d90952ff2dca06ceff52fa" title="return Affiliation+Id">getFullId</a>());
<a name="l00122"></a>00122                            computeEigenValues();
<a name="l00123"></a>00123                            <span class="keywordtype">double</span> q = <a class="code" href="classatomism_1_1ms_symmetric_rigid_rotor.html#a6c06158844eb226ecaa1c35111eae77c" title="Partition function.">msQuantumInterface::Q</a>( T , getUnits()-&gt;convert(msUnit::J_mol,csts::R) ); 
<a name="l00124"></a>00124                            LOGGER_EXIT_FUNCTION();
<a name="l00125"></a>00125                            <span class="keywordflow">return</span> q * <a class="code" href="classatomism_1_1ms_motion.html#ac7ed57b36ab957fed0559824fe863d54" title="Multiplicity: multiplicity of the configurational domain integration,.">Mult</a> / <a class="code" href="classatomism_1_1ms_motion.html#ab3d897df63e8c329b69f6fa3b49c2e38" title="Symmetry number, interpretation can depend of the derived class.">Sym</a>; 
<a name="l00126"></a>00126                           }
<a name="l00127"></a>00127 
<a name="l00128"></a>00128       ostream&amp; print(ostream&amp; out) <span class="keyword">const</span>;
<a name="l00129"></a>00129       
<a name="l00130"></a>00130       <span class="keyword">private</span>:
<a name="l00131"></a>00131     
<a name="l00132"></a>00132       <span class="keywordtype">double</span> Is;
<a name="l00133"></a>00133       <span class="keywordtype">double</span> Id;
<a name="l00134"></a>00134  };
<a name="l00135"></a>00135 
<a name="l00136"></a>00136 ostream&amp; operator&lt;&lt;(ostream&amp; out,<span class="keyword">const</span> msSymmetricRigidRotor&amp; rotor);
<a name="l00137"></a>00137 
<a name="l00138"></a>00138 
<a name="l00139"></a>00139 }
<a name="l00140"></a>00140 <span class="preprocessor">#endif // MSSYMMETRICRIGIDROTOR_H</span>
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